MMsINC Database Search


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MMsINC code: MMs01951725

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O(C)c1cc2c(N(CCc3ccccc3)C(=O)C2=C(C#N)C#N)cc1

InChI:

InChI=1/C20H15N3O2/c1-25-16-7-8-18-17(11-16)19(15(12-21)13-22)20(24)23(18)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.547 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -4.76287	SlogP: 3.08524	Reactive groups: 0

Topological Properties
Globularity: 0.0197249	Sterimol/B1: 1.969	Sterimol/B2: 2.58285	Sterimol/B3: 2.87388
Sterimol/B4: 10.9177	Sterimol/L: 15.8268

Surface and Volume Properties
Accessible surface: 582.152	Positive charged surface: 329.753	Negative charged surface: 252.4	Volume: 317.5
Hydrophobic surface: 410.934	Hydrophilic surface: 171.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.